Navigation

HEAS Data Platform · Materials Science Database

Cs(Li2As)4

Alexandria ALEX

Alex-ID: agm097681933 · Space group: P1 (#1)

Basic Information

Formula
Cs(Li2As)4
Alex-ID
agm097681933
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
270.81
ų
Cell a
4.4862
Å
Cell b
8.4684
Å
Cell c
7.9695
Å
α angle
115.71
°
β angle
89.61
°
γ angle
83.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(Li2As)4
Cs
1.00 · 7.7%
Li
8.00 · 61.5%
As
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1242
eV/atom
Formation energy
-0.5411
eV/atom
Corrected total energy
-41.7994
eV
Raw total energy
-41.7994
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8964
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1382_spg1

Decomposition

Cs2As3 Li3As CsAs

Computed at

2025-06-16 12:24:26

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097681933).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm097681933
data_agm097681933
_cell_length_a     4.48624
_cell_length_b     8.46837
_cell_length_c     7.96946
_cell_angle_alpha  115.71127
_cell_angle_beta   89.60701
_cell_angle_gamma  83.96449
_cell_volume       270.81467
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cs1 Cs 0.31062 0.03505 0.11526 1.00000
  Li1 Li 0.72023 0.72648 0.23464 1.00000
  Li2 Li 0.77537 0.38598 0.11023 1.00000
  Li3 Li 0.74184 0.17946 0.51038 1.00000
  Li4 Li 0.61437 0.80825 0.60247 1.00000
  Li5 Li 0.22081 0.53016 0.66866 1.00000
  Li6 Li 0.21866 0.56419 0.35812 1.00000
  Li7 Li 0.73538 0.49182 0.83364 1.00000
  Li8 Li 0.28134 0.22705 0.78201 1.00000
  As1 As 0.81248 0.10230 0.79336 1.00000
  As2 As 0.23060 0.55739 0.02654 1.00000
  As3 As 0.73257 0.46715 0.47673 1.00000
  As4 As 0.10571 0.92472 0.48796 1.00000
Get direct link